(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

C19H15BrFNO2 — CID 11863471

IUPAC(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C19H15BrFNO2/c20-11-8-15-13-2-1-3-14(13)17(10-4-6-12(21)7-5-10)22-18(15)16(9-11)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/t13-,14-,17+/m0/s1
InChIKeyCDFBCFRPHJIXNL-GRDNDAEWSA-N
MW388.24 g/mol
LogP5.11
Rot. Bonds2

About (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (PubChem CID 11863471) has the molecular formula C19H15BrFNO2 and a molecular weight of 388.24 g/mol. Its IUPAC name is (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
PubChem CID11863471
Molecular FormulaC19H15BrFNO2
Molecular Weight388.24 g/mol
Exact Mass387.03
IUPAC Name(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
SMILESO=C(O)c1cc(Br)cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21
InChIInChI=1S/C19H15BrFNO2/c20-11-8-15-13-2-1-3-14(13)17(10-4-6-12(21)7-5-10)22-18(15)16(9-11)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/t13-,14-,17+/m0/s1
InChIKeyCDFBCFRPHJIXNL-GRDNDAEWSA-N
XLogP5.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.24
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S)-8-bromo-4-(4-methoxycarbonylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 21230769
(3aR,4R,9bS)-8-bromo-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 11899839
(3aS,4S,9bS)-8-bromo-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 7029978
4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854269
4-[(3aR,4S,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11897166
(3aR,4S,9bR)-8-bromo-6-fluoro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126173839
(3aS,4R,9bS)-8-bromo-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 51709238
[(3aS,4S,9bR)-8-chloro-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-6-yl]-phenylmethanone
CID 7273833
methyl 4-(8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoate
CID 3661097
methyl 4-[(3aR,4R,9bS)-8-bromo-6-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 11897081
(3aR,4S,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 7194667
(3aS,4R,9bS)-4-(4-bromophenyl)-6-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7210991

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The IUPAC name of (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid (CID 11863471) is (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid.
What is the SMILES notation for (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The canonical SMILES for (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is O=C(O)c1cc(Br)cc2c1N[C@H](c1ccc(F)cc1)[C@H]1CC=C[C@H]21.
What is the InChIKey of (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
The InChIKey is CDFBCFRPHJIXNL-GRDNDAEWSA-N. The full InChI is InChI=1S/C19H15BrFNO2/c20-11-8-15-13-2-1-3-14(13)17(10-4-6-12(21)7-5-10)22-18(15)16(9-11)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)/t13-,14-,17+/m0/s1.
What are the key properties of (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid?
(3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid has a molecular weight of 388.24 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-8-bromo-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid is sourced from PubChem (CID 11863471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).